N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline

C18H28Br2N4O4S — CID 139535385

IUPACN,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCCN(C)CCC2)c1N(CCBr)CCBr
InChIInChI=1S/C18H28Br2N4O4S/c1-15-13-16(24(25)26)14-17(18(15)22(11-5-19)12-6-20)29(27,28)23-9-3-7-21(2)8-4-10-23/h13-14H,3-12H2,1-2H3
InChIKeyQQCIWDUBPGOBLO-UHFFFAOYSA-N
MW556.32 g/mol
LogP3.22
Rot. Bonds8

About N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline

N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline (PubChem CID 139535385) has the molecular formula C18H28Br2N4O4S and a molecular weight of 556.32 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline.

Molecular Properties

Compound NameN,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
PubChem CID139535385
Molecular FormulaC18H28Br2N4O4S
Molecular Weight556.32 g/mol
Exact Mass554.02
IUPAC NameN,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCCN(C)CCC2)c1N(CCBr)CCBr
InChIInChI=1S/C18H28Br2N4O4S/c1-15-13-16(24(25)26)14-17(18(15)22(11-5-19)12-6-20)29(27,28)23-9-3-7-21(2)8-4-10-23/h13-14H,3-12H2,1-2H3
InChIKeyQQCIWDUBPGOBLO-UHFFFAOYSA-N
XLogP3.22
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
N,N-bis(2-bromoethyl)-2-methyl-6-(1-methylazepan-4-yl)sulfonyl-4-nitroaniline
CID 156676527
N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane
CID 162727731
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline?
The IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline (CID 139535385) is N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline.
What is the SMILES notation for N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline?
The canonical SMILES for N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCCN(C)CCC2)c1N(CCBr)CCBr.
What is the InChIKey of N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline?
The InChIKey is QQCIWDUBPGOBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Br2N4O4S/c1-15-13-16(24(25)26)14-17(18(15)22(11-5-19)12-6-20)29(27,28)23-9-3-7-21(2)8-4-10-23/h13-14H,3-12H2,1-2H3.
What are the key properties of N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline?
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline has a molecular weight of 556.32 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline is sourced from PubChem (CID 139535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).